λ-metadynamics approach to compute absolute solvation free energy

Journal of Physical Chemistry Letters

Volumn 2, Issue 17, 2011, Pages 2099-2103

  Wu, Pan ^a   Hu, Xiangqian ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

Medium Effects; Statistical Mechanics; Thermodynamics

Indexed keywords

CONFORMATIONAL CHANGE; COUPLING PARAMETERS; EFFICIENT SAMPLING; FREE ENERGY LANDSCAPE; FREE ENERGY SURFACE; MEDIUM EFFECT; METADYNAMICS; ORDER PARAMETER; POTENTIAL OF MEAN FORCE; SMALL ORGANIC MOLECULES; SOLVATION FREE ENERGIES; STATISTICAL ERRORS; UMBRELLA SAMPLING;

SOLVATION; STATISTICAL MECHANICS; THERMODYNAMICS;

FREE ENERGY;

EID: 80052344755     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz200808x     Document Type: Article

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